element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B3C_oC24_36_b_ab_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6166', '0.57931918', '0.4579338', '0.91521239', '0.88806025', '0.84233416', '0.55077816', '0.33470307', '0.16077174', '0.014325286', '0.37022628', '0.21212096', '0.49526244'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O', 'Si'] representative atom coordinates = [[0.33470307 0.16077174 0.01432529] [0. 0.91521239 0.88806025] [0.37022628 0.21212096 0.49526244] [0. 0.84233416 0.55077816]] spacegroup = 36 cell = [[10.6166, 0, 0], [0, 6.1504, 0], [0, 0, 4.8617]] ========================================= Step Time Energy fmax BFGS: 0 16:34:13 -112.635664 2.549251 BFGS: 1 16:34:14 -113.543839 1.534439 BFGS: 2 16:34:14 -113.903373 3.463562 BFGS: 3 16:34:15 -114.271265 0.608237 BFGS: 4 16:34:15 -114.392153 0.583721 BFGS: 5 16:34:16 -114.509346 1.002128 BFGS: 6 16:34:16 -114.655436 1.092097 BFGS: 7 16:34:16 -114.785533 0.761453 BFGS: 8 16:34:16 -114.890861 0.788966 BFGS: 9 16:34:17 -114.961181 0.788864 BFGS: 10 16:34:17 -115.017987 0.733742 BFGS: 11 16:34:17 -115.067899 0.666409 BFGS: 12 16:34:18 -115.113800 0.610402 BFGS: 13 16:34:18 -115.151832 0.583658 BFGS: 14 16:34:18 -115.186802 0.545745 BFGS: 15 16:34:19 -115.214186 0.521823 BFGS: 16 16:34:19 -115.237919 0.497337 BFGS: 17 16:34:19 -115.260878 0.475718 BFGS: 18 16:34:20 -115.284353 0.455213 BFGS: 19 16:34:20 -115.308541 0.447663 BFGS: 20 16:34:20 -115.332715 0.427066 BFGS: 21 16:34:20 -115.356712 0.406068 BFGS: 22 16:34:20 -115.380150 0.384710 BFGS: 23 16:34:21 -115.402842 0.362721 BFGS: 24 16:34:21 -115.424706 0.340033 BFGS: 25 16:34:22 -115.445730 0.316635 BFGS: 26 16:34:23 -115.465945 0.292557 BFGS: 27 16:34:23 -115.485393 0.267856 BFGS: 28 16:34:24 -115.504114 0.242599 BFGS: 29 16:34:24 -115.522140 0.216858 BFGS: 30 16:34:25 -115.539491 0.216212 BFGS: 31 16:34:25 -115.556174 0.220348 BFGS: 32 16:34:26 -115.572183 0.224005 BFGS: 33 16:34:26 -115.587501 0.229468 BFGS: 34 16:34:27 -115.602102 0.234537 BFGS: 35 16:34:27 -115.615951 0.239032 BFGS: 36 16:34:28 -115.629005 0.242798 BFGS: 37 16:34:29 -115.641219 0.245644 BFGS: 38 16:34:30 -115.652538 0.247324 BFGS: 39 16:34:31 -115.662908 0.247509 BFGS: 40 16:34:32 -115.672272 0.245718 BFGS: 41 16:34:34 -115.680583 0.241189 BFGS: 42 16:34:35 -115.687819 0.232518 BFGS: 43 16:34:36 -115.694067 0.216383 BFGS: 44 16:34:37 -115.699185 0.189673 BFGS: 45 16:34:37 -115.704114 0.161361 BFGS: 46 16:34:38 -115.713058 0.105885 BFGS: 47 16:34:39 -115.718412 0.079816 BFGS: 48 16:34:40 -115.722620 0.071887 BFGS: 49 16:34:41 -115.725887 0.068408 BFGS: 50 16:34:42 -115.731607 0.067473 BFGS: 51 16:34:43 -115.736988 0.067575 BFGS: 52 16:34:44 -115.739884 0.069742 BFGS: 53 16:34:44 -115.741146 0.060825 BFGS: 54 16:34:45 -115.741935 0.052086 BFGS: 55 16:34:46 -115.743010 0.042789 BFGS: 56 16:34:46 -115.743878 0.030151 BFGS: 57 16:34:47 -115.744249 0.023494 BFGS: 58 16:34:48 -115.744332 0.022830 BFGS: 59 16:34:48 -115.744350 0.021747 BFGS: 60 16:34:49 -115.744330 0.019471 BFGS: 61 16:34:49 -115.744287 0.021006 BFGS: 62 16:34:50 -115.744266 0.023153 BFGS: 63 16:34:51 -115.744304 0.022785 BFGS: 64 16:34:52 -115.744441 0.021476 BFGS: 65 16:34:53 -115.744704 0.017865 BFGS: 66 16:34:53 -115.745053 0.030013 BFGS: 67 16:34:54 -115.745392 0.037889 BFGS: 68 16:34:55 -115.745658 0.033850 BFGS: 69 16:34:56 -115.745798 0.020133 BFGS: 70 16:34:57 -115.745784 0.014558 BFGS: 71 16:34:58 -115.745679 0.008901 BFGS: 72 16:34:58 -115.745614 0.006409 BFGS: 73 16:34:59 -115.745609 0.002179 BFGS: 74 16:35:00 -115.745618 0.000303 BFGS: 75 16:35:01 -115.745621 0.000094 BFGS: 76 16:35:02 -115.745621 0.000025 BFGS: 77 16:35:02 -115.745621 0.000002 BFGS: 78 16:35:03 -115.745621 0.000001 BFGS: 79 16:35:04 -115.745621 0.000000 BFGS: 80 16:35:05 -115.745621 0.000000 BFGS: 81 16:35:06 -115.745621 0.000000 BFGS: 82 16:35:06 -115.745621 0.000000 Minimization converged after 82 steps. Maximum force component: 5.499831730584614e-09 eV/Angstrom Maximum stress component: 6.53629521582143e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.35695051e-01 1.63593359e-01 6.51631518e-02] [6.64304949e-01 8.36406641e-01 5.65163152e-01] [3.35695051e-01 8.36406641e-01 5.65163152e-01] [6.64304949e-01 1.63593359e-01 6.51631518e-02] [8.35695051e-01 6.63593359e-01 6.51631518e-02] [1.64304949e-01 3.36406641e-01 5.65163152e-01] [8.35695051e-01 3.36406641e-01 5.65163152e-01] [1.64304949e-01 6.63593359e-01 6.51631518e-02] [2.50978210e-16 9.38085189e-01 8.31266582e-01] [2.50978210e-16 6.19148110e-02 3.31266582e-01] [5.00000000e-01 4.38085189e-01 8.31266582e-01] [5.00000000e-01 5.61914811e-01 3.31266582e-01] [3.70449904e-01 2.02802653e-01 4.82254520e-01] [6.29550096e-01 7.97197347e-01 9.82254520e-01] [3.70449904e-01 7.97197347e-01 9.82254520e-01] [6.29550096e-01 2.02802653e-01 4.82254520e-01] [8.70449904e-01 7.02802653e-01 4.82254520e-01] [1.29550096e-01 2.97197347e-01 9.82254520e-01] [8.70449904e-01 2.97197347e-01 9.82254520e-01] [1.29550096e-01 7.02802653e-01 4.82254520e-01] [2.50978210e-16 8.50402918e-01 5.31911937e-01] [2.50978210e-16 1.49597082e-01 3.19119368e-02] [5.00000000e-01 3.50402918e-01 5.31911937e-01] [5.00000000e-01 6.49597082e-01 3.19119368e-02]] cellpar = Cell([10.228883493515905, 6.036237291803475, 5.258403124576329]) forces = [[-1.48228193e-10 4.91667371e-10 2.81676880e-11] [ 1.48228193e-10 -4.91667371e-10 2.81676880e-11] [-1.48228193e-10 -4.91667371e-10 2.81676880e-11] [ 1.48228193e-10 4.91667371e-10 2.81676880e-11] [-1.48228193e-10 4.91667371e-10 2.81676880e-11] [ 1.48228193e-10 -4.91667371e-10 2.81676880e-11] [-1.48228193e-10 -4.91667371e-10 2.81676880e-11] [ 1.48228193e-10 4.91667371e-10 2.81676880e-11] [ 0.00000000e+00 2.81438719e-09 1.13103085e-09] [ 0.00000000e+00 -2.81438719e-09 1.13103085e-09] [ 0.00000000e+00 2.81438719e-09 1.13103085e-09] [ 0.00000000e+00 -2.81438719e-09 1.13103085e-09] [-3.68178799e-10 -9.70881496e-11 -7.95736996e-10] [ 3.68178799e-10 9.70881496e-11 -7.95736996e-10] [-3.68178799e-10 9.70881496e-11 -7.95736996e-10] [ 3.68178799e-10 -9.70881496e-11 -7.95736996e-10] [-3.68178799e-10 -9.70881496e-11 -7.95736996e-10] [ 3.68178799e-10 9.70881496e-11 -7.95736996e-10] [-3.68178799e-10 9.70881496e-11 -7.95736996e-10] [ 3.68178799e-10 -9.70881496e-11 -7.95736996e-10] [ 0.00000000e+00 5.49983173e-09 4.04105256e-10] [ 0.00000000e+00 -5.49983173e-09 4.04105256e-10] [ 0.00000000e+00 5.49983173e-09 4.04105256e-10] [ 0.00000000e+00 -5.49983173e-09 4.04105256e-10]] stress = [-4.12937174e-11 6.53629522e-11 4.41027682e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.756618931904057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0